MMsINC Database Search


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MMsINC code: MMs03780387

Type: Neutral
Formula: C₁₈H₁₈O₆

SMILES:

O(C(=O)c1c2c(ccc1O)c(cc(OC)c2)C)C1C(O)C=CC1O

InChI:

InChI=1/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.106 kcal/mol

Physical Properties
Molecular Weight: 330.336 g/mol	logS: -4.05642	SlogP: 1.67942	Reactive groups: 0

Topological Properties
Globularity: 0.0637199	Sterimol/B1: 3.0065	Sterimol/B2: 4.47323	Sterimol/B3: 4.62662
Sterimol/B4: 7.31904	Sterimol/L: 14.5731

Surface and Volume Properties
Accessible surface: 560.844	Positive charged surface: 371.435	Negative charged surface: 178.788	Volume: 301.875
Hydrophobic surface: 379.962	Hydrophilic surface: 180.882

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.